2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate

C21H25N3O5S — CID 2612686

IUPAC2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CN2c3ccccc3C[C@@H]2C)sc(C(N)=O)c1C
InChIInChI=1S/C21H25N3O5S/c1-12-10-14-6-4-5-7-15(14)24(12)11-16(25)23-20-17(21(27)29-9-8-28-3)13(2)18(30-20)19(22)26/h4-7,12H,8-11H2,1-3H3,(H2,22,26)(H,23,25)/t12-/m0/s1
InChIKeyPVYGCMZLIURMMJ-LBPRGKRZSA-N
MW431.51 g/mol
LogP2.35
Rot. Bonds8

About 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2612686) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2612686
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CN2c3ccccc3C[C@@H]2C)sc(C(N)=O)c1C
InChIInChI=1S/C21H25N3O5S/c1-12-10-14-6-4-5-7-15(14)24(12)11-16(25)23-20-17(21(27)29-9-8-28-3)13(2)18(30-20)19(22)26/h4-7,12H,8-11H2,1-3H3,(H2,22,26)(H,23,25)/t12-/m0/s1
InChIKeyPVYGCMZLIURMMJ-LBPRGKRZSA-N
XLogP2.35
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199968
2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16618286
ethyl 5-carbamoyl-2-[[2-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 27527116
ethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22200036
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2413601
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4519897
methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22199973
4-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]benzamide
CID 4818217
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 3410706

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 2612686) is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)CN2c3ccccc3C[C@@H]2C)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PVYGCMZLIURMMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-12-10-14-6-4-5-7-15(14)24(12)11-16(25)23-20-17(21(27)29-9-8-28-3)13(2)18(30-20)19(22)26/h4-7,12H,8-11H2,1-3H3,(H2,22,26)(H,23,25)/t12-/m0/s1.
What are the key properties of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate?
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2612686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).